#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/92/2019274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019274
loop_
_publ_author_name
'Hennings, Erik'
'Schmidt, Horst'
'Voigt, Wolfgang'
_publ_section_title
;
 Crystal structures of hydrates of simple inorganic salts. I. Water-rich
 magnesium halide hydrates MgCl₂·8H₂O, MgCl₂·12H₂O,
 MgBr₂·6H₂O, MgBr₂·9H₂O, MgI₂·8H₂O and
 MgI₂·9H₂O
;
_journal_coeditor_code           QS3030
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1292
_journal_page_last               1300
_journal_paper_doi               10.1107/S0108270113028138
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Mg Br2 , 6H2 O'
_chemical_formula_moiety         'Mg Br2, 6(H2 O)'
_chemical_formula_sum            'Br2 H12 Mg O6'
_chemical_formula_weight         292.21
_chemical_name_common            'magnesium bromide hexahydrate'
_chemical_name_systematic
;
Magnesium dibromide hexahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 93.025(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2299(16)
_cell_length_b                   7.2642(9)
_cell_length_c                   6.1964(9)
_cell_measurement_reflns_used    4549
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.78
_cell_volume                     459.83(11)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            575
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.292
_exptl_absorpt_coefficient_mu    8.859
_exptl_absorpt_correction_T_max  0.0429
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284.0
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.465
_exptl_crystal_size_min          0.355
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.099
_refine_ls_extinction_coef       0.075(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         667
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1000P)²+0.1814P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                550
_reflns_number_total             557
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qs3030.cif
_cod_data_source_block           MgBr2_6H2O
_cod_database_code               2019274
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           .000002012
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Br Br1 0.18235(3) 0.0000 0.38865(4) 0.0162(3) Uani d 1
Mg Mg1 1.0000 0.5000 1.0000 0.0136(4) Uani d 1
O O1 0.8063(3) 0.5000 0.8951(5) 0.0280(7) Uani d 1
O O2 1.0432(3) 0.2975(4) 0.7832(4) 0.0327(7) Uani d 1
H H1A 0.771(10) 0.5000 0.769(7) 0.09(4) Uiso d 1
H H2A 0.990(4) 0.214(5) 0.744(8) 0.030(11) Uiso d 1
H H2B 1.096(4) 0.306(7) 0.684(6) 0.040(13) Uiso d 1
H H1B 0.751(8) 0.5000 0.992(12) 0.05(2) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mg1 O1 . 5_767 180.0
O1 Mg1 O2 . 5_767 88.24(10)
O1 Mg1 O2 5_767 5_767 91.76(10)
O1 Mg1 O2 . 6_565 91.76(10)
O1 Mg1 O2 5_767 6_565 88.24(10)
O2 Mg1 O2 5_767 6_565 88.62(16)
O1 Mg1 O2 . 2_757 88.24(10)
O1 Mg1 O2 5_767 2_757 91.76(10)
O2 Mg1 O2 5_767 2_757 91.38(16)
O2 Mg1 O2 6_565 2_757 180.0
O1 Mg1 O2 . . 91.76(10)
O1 Mg1 O2 5_767 . 88.24(10)
O2 Mg1 O2 5_767 . 180.0
O2 Mg1 O2 6_565 . 91.38(16)
O2 Mg1 O2 2_757 . 88.62(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mg1 O1 . 2.050(3)
Mg1 O1 5_767 2.050(3)
Mg1 O2 5_767 2.055(2)
Mg1 O2 6_565 2.055(2)
Mg1 O2 2_757 2.055(2)
Mg1 O2 . 2.055(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A Br1 3 0.839(10) 2.481(13) 3.318(3) 176(11)
O2 H2A Br1 5_656 0.844(10) 2.456(12) 3.295(2) 173(5)
O2 H2B Br1 1_655 0.841(10) 3.04(4) 3.609(2) 127(4)
O2 H2B Br1 7_656 0.841(10) 2.73(3) 3.387(2) 137(4)
O1 H1B Br1 3_556 0.842(10) 2.59(5) 3.369(3) 154(9)
